N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase编号: 482793
• 分子式: C16H24N4OS2
• 平均质量: 352.51796
• 单一同位素质量: 352.13915341
• SMILES: n1n(c(c(c1C)CCNC(=O)Cc1nc(sc1)SCC)C)CC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C16H24N4OS2/c1-5-20-12(4)14(11(3)19-20)7-8-17-15(21)9-13-10-23-16(18-13)22-6-2/h10H,5-9H2,1-4H3,(H,17,21)
• InChIKey: NSIUNAZDRHPGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.057312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7642488
• LogD (pH = 7.4): 2.766572
• Log P: 2.7666016
• 摩尔折射率: 108.7117 cm^3
• 极化性: 36.981792 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.78
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8